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AURORAFEINCHEMIE-ZINC05210386

 MMsINC code: MMs00472900
Type: Ionized
Formula: C20H24N3O5-
SMILES:   O=C1N(C(CC(C)C)C(=O)N2CCC(CC2)C(=O)[O-])C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H25N3O5/c1-12(2)11-16(18(25)22-9-7-13(8-10-22)19(26)27)23-17(24)14-5-3-4-6-15(14)21-20(23)28/h3-6,12-13,16H,7-11H2,1-2H3,(H,21,28)(H,26,27)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.428 g/mol  logS: -4.02306  SlogP: 1.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107496  Sterimol/B1: 3.25517  Sterimol/B2: 3.63649  Sterimol/B3: 4.65186
  Sterimol/B4: 7.64875  Sterimol/L: 17.9319 
 
 Surface and Volume Properties
  Accessible surface: 615.51  Positive charged surface: 370.721  Negative charged surface: 244.789  Volume: 364.125
  Hydrophobic surface: 403.254  Hydrophilic surface: 212.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00472899
AURORAFEINCHEMIE-ZINC05210386